[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone

C21H21N3O3 — CID 60598827

IUPAC[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESC#CCCN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N3O3/c1-2-3-11-22-12-14-23(15-13-22)19-10-9-18(16-20(19)24(26)27)21(25)17-7-5-4-6-8-17/h1,4-10,16H,3,11-15H2
InChIKeyGFHUFFGLANXNRR-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.97
Rot. Bonds6

About [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone

[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone (PubChem CID 60598827) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
PubChem CID60598827
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESC#CCCN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N3O3/c1-2-3-11-22-12-14-23(15-13-22)19-10-9-18(16-20(19)24(26)27)21(25)17-7-5-4-6-8-17/h1,4-10,16H,3,11-15H2
InChIKeyGFHUFFGLANXNRR-UHFFFAOYSA-N
XLogP2.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone (CID 60598827) is [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone is C#CCCN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is GFHUFFGLANXNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-11-22-12-14-23(15-13-22)19-10-9-18(16-20(19)24(26)27)21(25)17-7-5-4-6-8-17/h1,4-10,16H,3,11-15H2.
What are the key properties of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone?
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 363.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 60598827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).